Standard InChI: InChI=1S/C22H23N3O2/c1-26-21-13-17(14-25-19-10-8-18(9-11-19)22(23)24)7-12-20(21)27-15-16-5-3-2-4-6-16/h2-13,25H,14-15H2,1H3,(H3,23,24)
Standard InChI Key: YPLDWUAEABIXKN-UHFFFAOYSA-N
Associated Targets(Human)
Coagulation factor X 9693 Activities
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Trypsin I 2306 Activities
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Thrombin and coagulation factor VII 175 Activities
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Coagulation factor VII 948 Activities
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Thrombin 11687 Activities
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Mas-related G-protein coupled receptor member X1 365 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Small molecule
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
Drug Indications
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Properties
Molecular Weight: 361.45
Molecular Weight (Monoisotopic): 361.1790
AlogP: 4.17
#Rotatable Bonds: 8
Polar Surface Area: 80.36
Molecular Species: BASE
HBA: 4
HBD: 3
#RO5 Violations: 0
HBA (Lipinski): 5
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 12.53
CX LogP: 3.50
CX LogD: 1.09
Aromatic Rings: 3
Heavy Atoms: 27
QED Weighted: 0.42
Np Likeness Score: -0.61
References
1.Groebke Zbinden K, Banner DW, Ackermann J, D'Arcy A, Kirchhofer D, Ji YH, Tschopp TB, Wallbaum S, Weber L.. (2005) Design of selective phenylglycine amide tissue factor/factor VIIa inhibitors., 15 (3):[PMID:15664864][10.1016/j.bmcl.2004.10.092]
2.Prchalová E, Hin N, Thomas AG, Veeravalli V, Ng J, Alt J, Rais R, Rojas C, Li Z, Hihara H, Aoki M, Yoshizawa K, Nishioka T, Suzuki S, Kopajtic T, Chatrath S, Liu Q, Dong X, Slusher BS, Tsukamoto T.. (2019) Discovery of Benzamidine- and 1-Aminoisoquinoline-Based Human MAS-Related G-Protein-Coupled Receptor X1 (MRGPRX1) Agonists., 62 (18):[PMID:31498617][10.1021/acs.jmedchem.9b01003]
